tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate

C36H47FN4O5 — CID 67391570

IUPACtert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC(C)(C)CO)cc(CN3CCN(C(=O)OC(C)(C)C)CC3C)c2c1
InChIInChI=1S/C36H47FN4O5/c1-22-17-40(34(45)46-35(3,4)5)13-12-39(22)18-26-19-41(20-36(6,7)21-42)33(44)28-11-8-24(14-30(26)28)29-15-25(16-31(37)23(29)2)32(43)38-27-9-10-27/h8,11,14-16,19,22,27,42H,9-10,12-13,17-18,20-21H2,1-7H3,(H,38,43)
InChIKeyISIDXDWARCJZJY-UHFFFAOYSA-N
MW634.79 g/mol
LogP5.47
Rot. Bonds8

About tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate (PubChem CID 67391570) has the molecular formula C36H47FN4O5 and a molecular weight of 634.79 g/mol. Its IUPAC name is tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate
PubChem CID67391570
Molecular FormulaC36H47FN4O5
Molecular Weight634.79 g/mol
Exact Mass634.35
IUPAC Nametert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC(C)(C)CO)cc(CN3CCN(C(=O)OC(C)(C)C)CC3C)c2c1
InChIInChI=1S/C36H47FN4O5/c1-22-17-40(34(45)46-35(3,4)5)13-12-39(22)18-26-19-41(20-36(6,7)21-42)33(44)28-11-8-24(14-30(26)28)29-15-25(16-31(37)23(29)2)32(43)38-27-9-10-27/h8,11,14-16,19,22,27,42H,9-10,12-13,17-18,20-21H2,1-7H3,(H,38,43)
InChIKeyISIDXDWARCJZJY-UHFFFAOYSA-N
XLogP5.47
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 67391017
N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
CID 67135396
tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate
CID 86640973
N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
CID 143969001
3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 143968997
N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide
CID 25020404
4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid
CID 67391495
6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one
CID 174651640
tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate
CID 69316615
[1-[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]carbamic acid
CID 67391023
N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide
CID 67390440
3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 135283616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate (CID 67391570) is tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC(C)(C)CO)cc(CN3CCN(C(=O)OC(C)(C)C)CC3C)c2c1.
What is the InChIKey of tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is ISIDXDWARCJZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FN4O5/c1-22-17-40(34(45)46-35(3,4)5)13-12-39(22)18-26-19-41(20-36(6,7)21-42)33(44)28-11-8-24(14-30(26)28)29-15-25(16-31(37)23(29)2)32(43)38-27-9-10-27/h8,11,14-16,19,22,27,42H,9-10,12-13,17-18,20-21H2,1-7H3,(H,38,43).
What are the key properties of tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 634.79 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67391570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).